USER MOD reduce.3.24.130724 H: found=0, std=0, add=94, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 91 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ILE N :NH3+ -112:sc= 0.163 (180deg=-0.15) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -149:sc= 1.24 (180deg=1.02) USER MOD Single : A 9 THR OG1 : rot 37:sc= 0.469 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 3.838 -1.451 3.792 1.00 33.32 N1+ ATOM 2 CA ILE A 1 4.081 -2.002 2.447 1.00 54.53 C ATOM 3 C ILE A 1 5.485 -2.619 2.439 1.00 61.11 C ATOM 4 O ILE A 1 6.223 -2.406 3.399 1.00 5.25 O ATOM 5 CB ILE A 1 3.889 -0.909 1.357 1.00 40.12 C ATOM 6 CG1 ILE A 1 4.819 0.321 1.526 1.00 32.11 C ATOM 7 CG2 ILE A 1 2.410 -0.485 1.259 1.00 24.31 C ATOM 8 CD1 ILE A 1 4.877 1.220 0.283 1.00 34.13 C ATOM 0 H1 ILE A 1 3.098 -2.007 4.267 1.00 33.32 H new ATOM 0 H2 ILE A 1 4.715 -1.495 4.349 1.00 33.32 H new ATOM 0 H3 ILE A 1 3.529 -0.461 3.711 1.00 33.32 H new ATOM 0 HA ILE A 1 3.357 -2.781 2.208 1.00 54.53 H new ATOM 0 HB ILE A 1 4.187 -1.370 0.415 1.00 40.12 H new ATOM 0 HG12 ILE A 1 4.477 0.911 2.376 1.00 32.11 H new ATOM 0 HG13 ILE A 1 5.826 -0.024 1.762 1.00 32.11 H new ATOM 0 HG21 ILE A 1 2.301 0.280 0.490 1.00 24.31 H new ATOM 0 HG22 ILE A 1 1.800 -1.350 0.999 1.00 24.31 H new ATOM 0 HG23 ILE A 1 2.082 -0.085 2.218 1.00 24.31 H new ATOM 0 HD11 ILE A 1 5.546 2.060 0.472 1.00 34.13 H new ATOM 0 HD12 ILE A 1 5.248 0.645 -0.565 1.00 34.13 H new ATOM 0 HD13 ILE A 1 3.878 1.595 0.058 1.00 34.13 H new ATOM 20 N LEU A 2 5.844 -3.359 1.388 1.00 33.43 N ATOM 21 CA LEU A 2 7.217 -3.791 1.112 1.00 2.13 C ATOM 22 C LEU A 2 7.870 -2.734 0.192 1.00 60.11 C ATOM 23 O LEU A 2 7.139 -1.985 -0.461 1.00 73.45 O ATOM 24 CB LEU A 2 7.168 -5.141 0.348 1.00 31.44 C ATOM 25 CG LEU A 2 7.099 -6.389 1.258 1.00 63.14 C ATOM 26 CD1 LEU A 2 5.770 -6.512 2.021 1.00 3.41 C ATOM 27 CD2 LEU A 2 7.358 -7.667 0.446 1.00 0.33 C ATOM 0 H LEU A 2 5.174 -3.682 0.690 1.00 33.43 H new ATOM 0 HA LEU A 2 7.780 -3.903 2.039 1.00 2.13 H new ATOM 0 HB2 LEU A 2 6.301 -5.139 -0.312 1.00 31.44 H new ATOM 0 HB3 LEU A 2 8.051 -5.218 -0.286 1.00 31.44 H new ATOM 0 HG LEU A 2 7.883 -6.263 2.005 1.00 63.14 H new ATOM 0 HD11 LEU A 2 5.788 -7.409 2.640 1.00 3.41 H new ATOM 0 HD12 LEU A 2 5.632 -5.636 2.655 1.00 3.41 H new ATOM 0 HD13 LEU A 2 4.947 -6.579 1.310 1.00 3.41 H new ATOM 0 HD21 LEU A 2 7.305 -8.534 1.105 1.00 0.33 H new ATOM 0 HD22 LEU A 2 6.605 -7.760 -0.337 1.00 0.33 H new ATOM 0 HD23 LEU A 2 8.348 -7.616 -0.007 1.00 0.33 H new ATOM 39 N PRO A 3 9.218 -2.665 0.119 1.00 60.51 N ATOM 40 CA PRO A 3 9.926 -1.792 -0.828 1.00 64.32 C ATOM 41 C PRO A 3 9.885 -2.370 -2.256 1.00 50.42 C ATOM 42 O PRO A 3 9.462 -3.506 -2.466 1.00 30.13 O ATOM 43 CB PRO A 3 11.364 -1.740 -0.282 1.00 71.00 C ATOM 44 CG PRO A 3 11.556 -3.080 0.414 1.00 44.34 C ATOM 45 CD PRO A 3 10.163 -3.432 0.939 1.00 55.53 C ATOM 0 HA PRO A 3 9.475 -0.803 -0.905 1.00 64.32 H new ATOM 0 HB2 PRO A 3 12.089 -1.602 -1.085 1.00 71.00 H new ATOM 0 HB3 PRO A 3 11.495 -0.910 0.412 1.00 71.00 H new ATOM 0 HG2 PRO A 3 11.925 -3.838 -0.277 1.00 44.34 H new ATOM 0 HG3 PRO A 3 12.281 -3.008 1.225 1.00 44.34 H new ATOM 0 HD2 PRO A 3 9.973 -4.502 0.856 1.00 55.53 H new ATOM 0 HD3 PRO A 3 10.066 -3.172 1.993 1.00 55.53 H new ATOM 53 N TRP A 4 10.383 -1.608 -3.237 1.00 61.53 N ATOM 54 CA TRP A 4 10.386 -1.927 -4.674 1.00 71.12 C ATOM 55 C TRP A 4 11.337 -3.084 -5.075 1.00 64.35 C ATOM 56 O TRP A 4 11.633 -3.258 -6.255 1.00 13.23 O ATOM 57 CB TRP A 4 10.778 -0.656 -5.468 1.00 13.51 C ATOM 58 CG TRP A 4 9.834 0.512 -5.498 1.00 61.30 C ATOM 59 CD1 TRP A 4 8.717 0.688 -4.751 1.00 14.13 C ATOM 60 CD2 TRP A 4 9.913 1.678 -6.373 1.00 23.02 C ATOM 61 NE1 TRP A 4 8.119 1.885 -5.093 1.00 1.42 N ATOM 62 CE2 TRP A 4 8.804 2.533 -6.098 1.00 73.44 C ATOM 63 CE3 TRP A 4 10.807 2.094 -7.389 1.00 74.22 C ATOM 64 CZ2 TRP A 4 8.592 3.737 -6.794 1.00 0.30 C ATOM 65 CZ3 TRP A 4 10.604 3.297 -8.096 1.00 24.13 C ATOM 66 CH2 TRP A 4 9.499 4.117 -7.800 1.00 33.03 C ATOM 0 H TRP A 4 10.817 -0.706 -3.043 1.00 61.53 H new ATOM 0 HA TRP A 4 9.378 -2.266 -4.913 1.00 71.12 H new ATOM 0 HB2 TRP A 4 11.727 -0.300 -5.068 1.00 13.51 H new ATOM 0 HB3 TRP A 4 10.960 -0.957 -6.500 1.00 13.51 H new ATOM 0 HD1 TRP A 4 8.351 -0.001 -4.004 1.00 14.13 H new ATOM 0 HE1 TRP A 4 7.272 2.246 -4.654 1.00 1.42 H new ATOM 0 HE3 TRP A 4 11.661 1.478 -7.627 1.00 74.22 H new ATOM 0 HZ2 TRP A 4 7.743 4.362 -6.559 1.00 0.30 H new ATOM 0 HZ3 TRP A 4 11.300 3.591 -8.868 1.00 24.13 H new ATOM 0 HH2 TRP A 4 9.348 5.037 -8.345 1.00 33.03 H new ATOM 77 N LYS A 5 11.832 -3.879 -4.120 1.00 51.43 N ATOM 78 CA LYS A 5 12.611 -5.087 -4.345 1.00 30.10 C ATOM 79 C LYS A 5 12.123 -6.148 -3.359 1.00 34.24 C ATOM 80 O LYS A 5 12.119 -5.920 -2.149 1.00 4.12 O ATOM 81 CB LYS A 5 14.133 -4.825 -4.270 1.00 53.45 C ATOM 82 CG LYS A 5 14.640 -3.820 -5.325 1.00 74.44 C ATOM 83 CD LYS A 5 16.162 -3.810 -5.531 1.00 32.22 C ATOM 84 CE LYS A 5 16.649 -4.967 -6.421 1.00 71.12 C ATOM 85 NZ LYS A 5 18.077 -4.830 -6.762 1.00 60.44 N1+ ATOM 0 H LYS A 5 11.691 -3.684 -3.129 1.00 51.43 H new ATOM 0 HA LYS A 5 12.456 -5.453 -5.360 1.00 30.10 H new ATOM 0 HB2 LYS A 5 14.380 -4.451 -3.276 1.00 53.45 H new ATOM 0 HB3 LYS A 5 14.662 -5.769 -4.396 1.00 53.45 H new ATOM 0 HG2 LYS A 5 14.161 -4.043 -6.278 1.00 74.44 H new ATOM 0 HG3 LYS A 5 14.321 -2.819 -5.035 1.00 74.44 H new ATOM 0 HD2 LYS A 5 16.457 -2.862 -5.981 1.00 32.22 H new ATOM 0 HD3 LYS A 5 16.656 -3.870 -4.561 1.00 32.22 H new ATOM 0 HE2 LYS A 5 16.487 -5.914 -5.907 1.00 71.12 H new ATOM 0 HE3 LYS A 5 16.058 -4.996 -7.336 1.00 71.12 H new ATOM 0 HZ1 LYS A 5 18.369 -5.628 -7.362 1.00 60.44 H new ATOM 0 HZ2 LYS A 5 18.227 -3.938 -7.275 1.00 60.44 H new ATOM 0 HZ3 LYS A 5 18.644 -4.828 -5.890 1.00 60.44 H new ATOM 99 N TRP A 6 11.717 -7.305 -3.885 1.00 10.01 N ATOM 100 CA TRP A 6 11.252 -8.456 -3.121 1.00 33.32 C ATOM 101 C TRP A 6 12.474 -9.224 -2.580 1.00 41.55 C ATOM 102 O TRP A 6 13.527 -9.245 -3.218 1.00 40.21 O ATOM 103 CB TRP A 6 10.469 -9.365 -4.090 1.00 33.41 C ATOM 104 CG TRP A 6 9.461 -10.274 -3.461 1.00 50.45 C ATOM 105 CD1 TRP A 6 9.636 -11.587 -3.198 1.00 1.12 C ATOM 106 CD2 TRP A 6 8.085 -9.968 -3.081 1.00 13.01 C ATOM 107 NE1 TRP A 6 8.478 -12.106 -2.657 1.00 44.55 N ATOM 108 CE2 TRP A 6 7.473 -11.163 -2.593 1.00 71.24 C ATOM 109 CE3 TRP A 6 7.276 -8.809 -3.139 1.00 75.32 C ATOM 110 CZ2 TRP A 6 6.125 -11.209 -2.197 1.00 60.34 C ATOM 111 CZ3 TRP A 6 5.922 -8.843 -2.748 1.00 34.45 C ATOM 112 CH2 TRP A 6 5.347 -10.039 -2.275 1.00 61.53 C ATOM 0 H TRP A 6 11.704 -7.469 -4.892 1.00 10.01 H new ATOM 0 HA TRP A 6 10.623 -8.146 -2.287 1.00 33.32 H new ATOM 0 HB2 TRP A 6 9.957 -8.734 -4.817 1.00 33.41 H new ATOM 0 HB3 TRP A 6 11.183 -9.974 -4.644 1.00 33.41 H new ATOM 0 HD1 TRP A 6 10.542 -12.144 -3.383 1.00 1.12 H new ATOM 0 HE1 TRP A 6 8.377 -13.071 -2.342 1.00 44.55 H new ATOM 0 HE3 TRP A 6 7.703 -7.881 -3.489 1.00 75.32 H new ATOM 0 HZ2 TRP A 6 5.692 -12.131 -1.837 1.00 60.34 H new ATOM 0 HZ3 TRP A 6 5.322 -7.947 -2.811 1.00 34.45 H new ATOM 0 HH2 TRP A 6 4.310 -10.058 -1.973 1.00 61.53 H new ATOM 123 N LYS A 7 12.337 -9.860 -1.411 1.00 5.03 N ATOM 124 CA LYS A 7 13.382 -10.653 -0.764 1.00 10.53 C ATOM 125 C LYS A 7 12.774 -11.816 0.032 1.00 73.35 C ATOM 126 O LYS A 7 13.093 -12.005 1.210 1.00 14.52 O ATOM 127 CB LYS A 7 14.384 -9.768 0.018 1.00 64.53 C ATOM 128 CG LYS A 7 13.782 -8.995 1.216 1.00 45.51 C ATOM 129 CD LYS A 7 14.738 -8.807 2.414 1.00 22.03 C ATOM 130 CE LYS A 7 15.249 -10.103 3.088 1.00 43.21 C ATOM 131 NZ LYS A 7 14.164 -11.028 3.472 1.00 62.12 N1+ ATOM 0 H LYS A 7 11.469 -9.835 -0.875 1.00 5.03 H new ATOM 0 HA LYS A 7 13.995 -11.124 -1.533 1.00 10.53 H new ATOM 0 HB2 LYS A 7 15.194 -10.399 0.383 1.00 64.53 H new ATOM 0 HB3 LYS A 7 14.826 -9.050 -0.673 1.00 64.53 H new ATOM 0 HG2 LYS A 7 13.458 -8.013 0.871 1.00 45.51 H new ATOM 0 HG3 LYS A 7 12.892 -9.522 1.559 1.00 45.51 H new ATOM 0 HD2 LYS A 7 15.601 -8.232 2.077 1.00 22.03 H new ATOM 0 HD3 LYS A 7 14.229 -8.206 3.168 1.00 22.03 H new ATOM 0 HE2 LYS A 7 15.929 -10.615 2.407 1.00 43.21 H new ATOM 0 HE3 LYS A 7 15.824 -9.840 3.976 1.00 43.21 H new ATOM 0 HZ1 LYS A 7 14.446 -11.562 4.319 1.00 62.12 H new ATOM 0 HZ2 LYS A 7 13.301 -10.485 3.677 1.00 62.12 H new ATOM 0 HZ3 LYS A 7 13.979 -11.690 2.691 1.00 62.12 H new ATOM 145 N TRP A 8 11.850 -12.545 -0.590 1.00 25.42 N ATOM 146 CA TRP A 8 11.121 -13.677 -0.036 1.00 1.54 C ATOM 147 C TRP A 8 10.848 -14.683 -1.169 1.00 22.23 C ATOM 148 O TRP A 8 11.116 -14.378 -2.330 1.00 32.13 O ATOM 149 CB TRP A 8 9.879 -13.169 0.731 1.00 54.32 C ATOM 150 CG TRP A 8 9.036 -14.231 1.360 1.00 71.22 C ATOM 151 CD1 TRP A 8 9.508 -15.253 2.107 1.00 54.22 C ATOM 152 CD2 TRP A 8 7.601 -14.459 1.225 1.00 43.22 C ATOM 153 NE1 TRP A 8 8.487 -16.138 2.361 1.00 53.12 N ATOM 154 CE2 TRP A 8 7.280 -15.692 1.869 1.00 61.44 C ATOM 155 CE3 TRP A 8 6.536 -13.758 0.615 1.00 22.23 C ATOM 156 CZ2 TRP A 8 5.974 -16.209 1.896 1.00 23.22 C ATOM 157 CZ3 TRP A 8 5.217 -14.255 0.650 1.00 24.30 C ATOM 158 CH2 TRP A 8 4.936 -15.482 1.285 1.00 71.34 C ATOM 0 H TRP A 8 11.576 -12.347 -1.552 1.00 25.42 H new ATOM 0 HA TRP A 8 11.699 -14.222 0.710 1.00 1.54 H new ATOM 0 HB2 TRP A 8 10.210 -12.482 1.510 1.00 54.32 H new ATOM 0 HB3 TRP A 8 9.258 -12.595 0.043 1.00 54.32 H new ATOM 0 HD1 TRP A 8 10.527 -15.358 2.450 1.00 54.22 H new ATOM 0 HE1 TRP A 8 8.609 -17.022 2.856 1.00 53.12 H new ATOM 0 HE3 TRP A 8 6.736 -12.823 0.112 1.00 22.23 H new ATOM 0 HZ2 TRP A 8 5.769 -17.153 2.380 1.00 23.22 H new ATOM 0 HZ3 TRP A 8 4.418 -13.693 0.188 1.00 24.30 H new ATOM 0 HH2 TRP A 8 3.926 -15.863 1.302 1.00 71.34 H new ATOM 169 N THR A 9 10.329 -15.870 -0.842 1.00 25.21 N ATOM 170 CA THR A 9 10.018 -16.955 -1.767 1.00 12.20 C ATOM 171 C THR A 9 8.592 -17.452 -1.457 1.00 41.15 C ATOM 172 O THR A 9 8.433 -18.261 -0.539 1.00 51.33 O ATOM 173 CB THR A 9 11.117 -18.061 -1.792 1.00 24.02 C ATOM 174 OG1 THR A 9 11.221 -18.750 -0.522 1.00 31.33 O ATOM 175 CG2 THR A 9 12.499 -17.603 -2.298 1.00 64.25 C ATOM 0 H THR A 9 10.105 -16.109 0.124 1.00 25.21 H new ATOM 0 HA THR A 9 10.027 -16.593 -2.795 1.00 12.20 H new ATOM 0 HB THR A 9 10.766 -18.768 -2.544 1.00 24.02 H new ATOM 0 HG1 THR A 9 10.328 -18.855 -0.133 1.00 31.33 H new ATOM 0 HG21 THR A 9 13.191 -18.444 -2.277 1.00 64.25 H new ATOM 0 HG22 THR A 9 12.408 -17.234 -3.319 1.00 64.25 H new ATOM 0 HG23 THR A 9 12.876 -16.807 -1.656 1.00 64.25 H new